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1 hit(s) found in 3.23 seconds
Search term: FBPFZTCFMRRESA-KAZBKCHUBM
Found by InChIKey (full match)
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ChemSpider ID: |
133318
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Empirical Formula: |
C6H14O6
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Molecular Weight: |
182.1718
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Nominal Mass: |
182
Da
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Average Mass: |
182.1718
Da
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Monoisotopic Mass: |
182.079038
Da
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Systematic Name: |
(2R,3S,4R,5R)-hexane-1,2,3,4,5,6-hexol
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SMILES: |
O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)CO
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InChI: |
InChI=1/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6+/m1/s1
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InChIKey: |
FBPFZTCFMRRESA-KAZBKCHUBM
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Std. InChI: |
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5-,6+/m1/s1
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Std. InChIKey: |
FBPFZTCFMRRESA-KAZBKCHUSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
(2R,3R,4S,5R)-1,2,3,4,5,6-Hexanehexol
5552-13-6
[RN]
D-altritol
D-Talite
Talitol
41124-14-5
[RN]
643-03-8
[RN]
69-65-8
[RN]
altritol
D-talitol
More...
Validated by Experts, Validated by Users, Non-Validated, Removed by Users,
Redirected by Users, Redirect Approved by Experts
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -3.01
Log Kow (Exper. database match) = -2.20
Exper. Ref: Sangster (1994)
Log Kow (Exper. database match) = -3.10
Exper. Ref: Hansch,C et al. (1995)
Log Kow (Exper. database match) = -2.47
Exper. Ref: Sangster (1994)
Log Kow (Exper. database match) = -3.10
Exper. Ref: Hansch,C et al. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 389.71 (Adapted Stein & Brown method)
Melting Pt (deg C): 138.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.31E-009 (Modified Grain method)
MP (exp database): 189.5 deg C
BP (exp database): 290-295 @ 3.5 mm Hg deg C
Subcooled liquid VP: 6.94E-008 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -3.10 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 2.75e+006 mg/L (30 deg C)
Exper. Ref: MULLIN,JW (1972)
Water Sol (Exper. database match) = 2.16e+005 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol (Exper. database match) = 3.1e+004 mg/L (15 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
Wat Sol (Exper. database match) = 2750000.00
Exper. Ref: MULLIN,JW (1972)
Wat Sol (Exper. database match) = 216000.00
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Wat Sol (Exper. database match) = 31000.00
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 7.26E-013 atm-m3/mole
Group Method: 2.94E-029 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 3.140E-016 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -3.10 (exp database)
Log Kaw used: -10.528 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.428
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.6132
Biowin2 (Non-Linear Model) : 0.9992
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.7564 (days )
Biowin4 (Primary Survey Model) : 4.3616 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0331
Biowin6 (MITI Non-Linear Model): 0.9771
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0212
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 9.25E-006 Pa (6.94E-008 mm Hg)
Log Koa (Koawin est ): 7.428
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.324
Octanol/air (Koa) model: 6.58E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.921
Mackay model : 0.963
Octanol/air (Koa) model: 0.000526
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 49.9721 E-12 cm3/molecule-sec
Half-Life = 0.214 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.568 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.942 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 10
Log Koc: 1.000
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.500 (BCF = 3.162)
log Kow used: -3.10 (expkow database)
Volatilization from Water:
Henry LC: 7.26E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.088E+009 hours (4.535E+007 days)
Half-Life from Model Lake : 1.187E+010 hours (4.948E+008 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0042 5.14 1000
Water 26.8 55.9 1000
Soil 73.2 112 1000
Sediment 0.0344 503 0
Persistence Time: 123 hr
Descriptors:
0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 6, 12, 0, 0, 8, 0, 0, 0, 0, 0, 0, 0, 0, 0
| Category | Target | PDB Code | LASSO Score |
| Other Enzymes | GPB, glycogen phosphorylase | 1a8i | 0.56 |
| Other Enzymes | NA, neuraminidase | 1a4g | 0.09 |
| Nuclear Hormone Receptors | PPARg, peroxisome proliferator activated receptor | 1fm9 | 0.03 |
| Metalloenzymes | COMT, catechol O-methyltransferase | 1h1d | 0.02 |
| Kinases | HSP90, human heat shock protein 90 | 1uy6 | 0.02 |
| Nuclear Hormone Receptors | MR, mineralocorticoid receptor | 2aa2 | 0.02 |
| Metalloenzymes | ADA, adenosine deaminase | 1stw | 0.01 |
| Kinases | SRC, tyrosine kinase SRC | 2src | 0.01 |
| Other Enzymes | HMGR, hydroxymethylglutaryl-CoA reductase | 1hw8 | 0.01 |
| Other Enzymes | HIVPR, HIV protease | 1hpx | 0.01 |
| Nuclear Hormone Receptors | ER, estrogen receptor; antagonist | 3ert | 0.01 |
| Other Enzymes | PARP, poly(ADP-ribose) polymerase | 1efy | 0.01 |
| Nuclear Hormone Receptors | ER, estrogen receptor; agonist | 1l2i | 0.01 |
| Nuclear Hormone Receptors | RXRa, retinoic X receptor R | 1mvc | 0.00 |
| Other Enzymes | AmpC, AmpC beta-lactamase | 1xgj | 0.00 |
| Other Enzymes | PNP, purine nucleoside phosphorylase | 1b8o | 0.00 |
| Folate Enzymes | GART, glycinamide ribonucleotide transformylase | 1c2t | 0.00 |
| Nuclear Hormone Receptors | PR, progesterone receptor | 1sr7 | 0.00 |
| Folate Enzymes | DHFR, dihydrofolate reductase | 3dfr | 0.00 |
| Nuclear Hormone Receptors | AR, androgen receptor | 1xq2 | 0.00 |
| Kinases | VEGFr2, vascular endothelial growth factor receptor | 1vr2 | 0.00 |
| Other Enzymes | SAHH, S-adenosyl-homocysteine hydrolase | 1a7a | 0.00 |
| Kinases | FGFr1, fibroblast growth factor receptor kinase | 1agw | 0.00 |
| Kinases | TK, thymidine kinase | 1kim | 0.00 |
| Serine Proteases | Thrombin | 1ba8 | 0.00 |
| Kinases | PDGFrb, platelet derived growth factor receptor kinase | N/A | 0.00 |
| Metalloenzymes | ACE, angiotensin-converting enzyme | 1o86 | 0.00 |
| Kinases | CDK2, cyclindependent kinase 2 | 1ckp | 0.00 |
| Other Enzymes | AChE, acetylcholinesterase | 1eve | 0.00 |
| Other Enzymes | COX-2, cyclooxygenase-2 | 1cx2 | 0.00 |
| Serine Proteases | FXa, factor Xa | 1f0r | 0.00 |
| Kinases | EGFr, epidermal growth factor receptor | 1m17 | 0.00 |
| Other Enzymes | HIVRT, HIV reverse transcriptase | 1rt1 | 0.00 |
| Kinases | P38 MAP, P38 mitogen activated protein | 1kv2 | 0.00 |
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